SubjectsSubjects(version: 947)
Course, academic year 2023/2024
Computer Simulation of Molecular Properties - AP402001
Title: Computer Simulation of Molecular Properties
Guaranteed by: Department of Analytical Chemistry (402)
Faculty: Faculty of Chemical Engineering
Actual: from 2019
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:2/1, other [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: English
Teaching methods: full-time
Teaching methods: full-time
For type: doctoral
Additional information: http://Prednaska a cviceni, viz N402037
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Bouř Petr prof. RNDr. CSc.
Interchangeability : P402001
Annotation -
Last update: Pátková Vlasta (08.06.2018)
The lecture gives theoretical foundations to modern methods of computational chemistry and applications to molecular properties-IR, NMR spectra, etc. The lecture is altered with practical exercises on computers.
Aim of the course -
Last update: Pátková Vlasta (08.06.2018)

The students will be able to perform computation within the Linux environment, us the Gaussian program, obtain deeper understanding of molecular-dynamics simualtions and theoreical quantum methods and spectroscopic properties.

Literature -
Last update: Bouř Petr prof. RNDr. CSc. (04.09.2019)

Z: P. Bouř, Základy kvantových výpočtů molekul 1997-2018

Z: manual Gaussian: 2016

D: A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Courier Corporation, 2012, ISBN 0486134598, 9780486134598

D: P. W. Atkins, R. S. Friedman, Molecular Quantum Mechanics, Oxford University Press, Oxford, 2011, IBSN 978-0-19-954142-3

Learning resources -
Last update: Jahoda Milan doc. Dr. Ing. (29.11.2018)


Syllabus -
Last update: Pátková Vlasta (08.06.2018)
  • basic equations and procedures of molecular dynamics and mechanics
  • basic postulates of quantum chemistry
  • computational methods, Hartree-Fock approximation, electron density theory, perturbation calculus, inclusion of solvent into quantum chemical computations
  • Maxwell equations, molecule in electromagnetic field
  • computation of parameters of nuclear magnetic resonance
  • computations of vibrational molecular spectra, Raman scattering, infrared absorption, Raman optical activity, vibrational circular dichroism, electronic molecular spectra

Registration requirements -
Last update: Pátková Vlasta (08.06.2018)

Basic courses of mathematics and physics

Course completion requirements -
Last update: Pátková Vlasta (08.06.2018)

exam in a form of written test